18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene

C40H50N+ — CID 123596825

IUPAC18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene
SMILESCCC1(C)c2cc3c(cc2-c2cc4cc5c(cc4c[n+]2C1(C)CC)C1CC2CC4CC5CC42C1)C(C)(C)CC3(C)C
InChIInChI=1S/C40H50N/c1-9-38(7)32-18-34-33(36(3,4)22-37(34,5)6)17-31(32)35-15-23-13-29-24-11-27-16-28-12-25(20-40(27,28)19-24)30(29)14-26(23)21-41(35)39(38,8)10-2/h13-15,17-18,21,24-25,27-28H,9-12,16,19-20,22H2,1-8H3/q+1
InChIKeyCYBPLJIOEQUYIN-UHFFFAOYSA-N
MW544.85 g/mol
LogP9.95
Rot. Bonds2

About 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene

18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene (PubChem CID 123596825) has the molecular formula C40H50N+ and a molecular weight of 544.85 g/mol. Its IUPAC name is 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene.

Molecular Properties

Compound Name18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene
PubChem CID123596825
Molecular FormulaC40H50N+
Molecular Weight544.85 g/mol
Exact Mass544.39
IUPAC Name18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene
SMILESCCC1(C)c2cc3c(cc2-c2cc4cc5c(cc4c[n+]2C1(C)CC)C1CC2CC4CC5CC42C1)C(C)(C)CC3(C)C
InChIInChI=1S/C40H50N/c1-9-38(7)32-18-34-33(36(3,4)22-37(34,5)6)17-31(32)35-15-23-13-29-24-11-27-16-28-12-25(20-40(27,28)19-24)30(29)14-26(23)21-41(35)39(38,8)10-2/h13-15,17-18,21,24-25,27-28H,9-12,16,19-20,22H2,1-8H3/q+1
InChIKeyCYBPLJIOEQUYIN-UHFFFAOYSA-N
XLogP9.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene?
The IUPAC name of 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene (CID 123596825) is 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene.
What is the SMILES notation for 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene?
The canonical SMILES for 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene is CCC1(C)c2cc3c(cc2-c2cc4cc5c(cc4c[n+]2C1(C)CC)C1CC2CC4CC5CC42C1)C(C)(C)CC3(C)C.
What is the InChIKey of 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene?
The InChIKey is CYBPLJIOEQUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N/c1-9-38(7)32-18-34-33(36(3,4)22-37(34,5)6)17-31(32)35-15-23-13-29-24-11-27-16-28-12-25(20-40(27,28)19-24)30(29)14-26(23)21-41(35)39(38,8)10-2/h13-15,17-18,21,24-25,27-28H,9-12,16,19-20,22H2,1-8H3/q+1.
What are the key properties of 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene?
18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene has a molecular weight of 544.85 g/mol, XLogP of 9.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene is sourced from PubChem (CID 123596825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).